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1.
Jos Antnio Paixo Manuela Ramos Silva Ana Matos Beja Abílio J. F. N. Sobral Susana H. Lopes A. M. d'A. Rocha Gonsalves 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):o721-o723
In the title compound, C15H17NO2, the ethoxycarbonyl group is anti with respect to the pyrrole N atom. The angle between the planes of the phenyl and pyrrole rings is 48.26 (9)°. The molecules are joined into dimeric units by a strong hydrogen bonds between pyrrole N—H groups and carbonyl O atoms. The geometry of the isolated molecule was studied by ab initio quantum mechanical calculations, employing both molecular orbital Hartree–Fock (MO–HF) and density functional theory (DFT) methods. The minimum energy was achieved for a conformation where the angle between the planes of the phenyl and pyrrole rings is larger, and that between the ethoxycarbonyl and pyrrole planes is smaller than in the solid‐state molecule. 相似文献
2.
Dipak K. Hazra Rajarshi Chatterjee Mahammad Ali Monika Mukherjee 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(4):o190-o193
The molecular structure of the title salt, C11H17N4+·H2PO4−, has been determined from single‐crystal X‐ray analysis and compared with the structure calculated by density functional theory (DFT) at the BLYP level. The crystal packing in the title compound is stabilized primarily by intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds and π–π stacking interactions, and thus a three‐dimensional supramolecular honeycomb network consisting of R42(10), R44(14) and R44(24) ring motifs is established. The HOMO–LUMO energy gap (1.338 eV; HOMO is the highest occupied molecular orbital and LUMO is the lowest unoccupied molecular orbital) indicates a high chemical reactivity for the title compound. 相似文献
3.
Sandra Gago Ana C. Gomes Luís Cunha‐Silva Martyn Pillinger Isabel S. Gonalves Filipe A. Almeida Paz 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(3):m73-m75
Recrystallization of [MoO2Cl{HC(3,5‐Me2pz)3}]Cl [where HC(3,5‐Me2pz)3 is tris(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane] led to the isolation of large quantities of the dinuclear complex dichlorido‐2κ2Cl‐μ‐oxido‐κ2O:O‐tetraoxido‐1κ2O,2κ2O‐[tris(3,5‐dimethyl‐1H‐pyrazol‐1‐yl‐1κN2)methane]dimolybdenum(IV) acetonitrile monosolvate, [Mo2Cl2O4(C16H22N6)]·CH3CN or [{MoO2Cl2}(μ2‐O){MoO2[HC(3,5‐Me2pz)3]}]·CH3CN. At 150 K, this complex cocrystallizes in the orthorhombic space group Pbcm with an acetonitrile molecule. The complex has mirror symmetry: only half of the complex constitutes the asymmetric unit and all the heavy elements (namely Mo and Cl) are located on the mirror plane. The acetonitrile molecule also lies on a mirror plane. The two crystallographically independent Mo6+ centres have drastically different coordination environments: while one Mo atom is hexacoordinated and chelated to HC(3,5‐Me2pz)3 (which occupies one face of the octahedron), the other Mo atom is instead pentacoordinated, having two chloride anions in the apical positions of the distorted trigonal bipyramid. This latter coordination mode of MoVI was found to be unprecedented. Individual complexes and solvent molecules are close‐packed in the solid state, mediated by various supramolecular contacts. 相似文献
4.
Hong‐Xi Li Yong Zang Mei‐Ling Cheng Jian‐Ping Lang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):m74-m77
The Zn atom in dichloro[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]zinc(II), [ZnCl2(C11H16N4)], (I), is tetrahedrally coordinated by two N atoms from one bis(3,5‐dimethylpyrazolyl)methane ligand and two terminal Cl atoms. The molecule has no crystallographic symmetry. One H atom of the CH2 group of the bis(3,5‐dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to yield intermolecular C—H⋯Cl contacts, thereby forming a one‐dimensional zigzag chain extending along the b axis. On the other hand, in di‐μ‐chloro‐bis{chloro[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]cadmium(II)}, [Cd2Cl4(C11H16N4)2], (II), each of the two crystallographically equivalent Cd atoms is pentacoordinated by two N atoms from one bis(3,5‐dimethylpyrazolyl)methane ligand, and by one terminal and two bridging Cl− anions. The molecule has a crystallographic centre of symmetry located at the mid‐point of the Cd⋯Cd line. One H atom of the CH2 group of the bis(3,5‐dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to produce pairwise intermolecular C—H⋯Cl contacts, thereby affording chains of molecules running along the c axis. 相似文献
5.
Ying Xu Hong‐Xi Li Wen‐Hua Zhang Yong Zhang Jian‐Ping Lang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):m4-m6
In the title compound, [Cu2I2(C11H16N4)2], each of the two crystallographically equivalent Cu atoms is tetrahedrally coordinated by two N atoms from one 1,1′‐methylenebis(3,5‐dimethyl‐1H‐pyrazole) ligand and two bridging iodide anions. The molecule has a crystallographic center of symmetry located at the mid‐point of the Cu·Cu line. One H atom of the CH2 group of the 1,1′‐methylenebis(3,5‐dimethyl‐1H‐pyrazole) ligand interacts with an iodide ion in an adjacent molecule to afford pairwise intermolecular C—H·I contacts, thereby forming chains of molecules running along the [101] direction. 相似文献
6.
Ttrans‐3,5‐dihydroperoxy‐3,5‐dimethyl‐1,2‐dioxalane has been used as new, effective, solid, inexpensive and nontoxic oxidant for in situ generation of Br+ from HBr. This system has been applied as catalyst for synthesis of 2‐aryl‐1H‐benzothiazoles and 2‐aryl‐1‐arylmethyl‐1H‐benzimidazoles at room temperature in excellent yields and high purity. 相似文献
7.
《Magnetic resonance in chemistry : MRC》2002,40(3):182-186
15N NMR data of a series of 3‐alkyl[aryl] substituted 5‐trichloromethyl‐1,2‐dimethyl‐1H‐pyrazolium chlorides (where the 3‐substituents are H, Me, Et, n‐Pr, n‐Bu, n‐Pe, n‐Hex, (CH2)5CO2Et, CH2Br, Ph and 4‐Br‐C6H4), are reported. The 15N substituent chemical shifts (SCS) parameters are determined and these data are compared with the 13C SCS values and data obtained by MO calculations. Copyright © 2002 John Wiley & Sons, Ltd. 相似文献
8.
eljko K. Jaimovi Zoran D. Tomi Gerald Giester Vukadin M. Leovac 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):m381-m383
In the crystal structure of the title complex, [Co(C6H8N3S)3], the CoIII atom is octahedrally coordinated by three monodeprotonated bidentate 3,5‐dimethyl‐1H‐pyrazole‐1‐thiocarboxamide ligands with two thiocarboxamide N atoms in axial positions. The asymmetric unit contains two molecules (A and B) and these molecules are arranged in chains in an alternating fashion connected by N—H⋯S interactions. 相似文献
9.
Jasmine Regourd Ian M. Comeau Cory S. Beshara Alison Thompson 《Journal of heterocyclic chemistry》2006,43(6):1709-1714
10.
Lara C. Spencer Ilia A. Guzei Tebogo V. Segapelo James Darkwa 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(11):m317-m319
The title compound, [PdCl2(C21H17N3)], is a member of a sequence of Pd, Pt and Co dichloride complexes bearing polysubstituted (pyrazol‐1‐ylmethyl)pyridine ligands. It is shown that there is a correlation between the steric bulkiness of the bidentate (pyrazol‐1‐ylmethyl)pyridine ligands and the Pd—Npyrazole distances, i.e. the larger the ligand, the longer the bond. In contrast, no trend is observed between the steric properties of the ligand and the Pd—Npyridine bond lengths. 相似文献
11.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):o405-o407
In the title compounds, C10H8N2O2, (I), and C12H12N2O2, (II), the two carbonyl groups are oriented with torsion angles of −149.3 (3) and −88.55 (15)°, respectively. The single‐bond distances linking the two carbonyl groups are 1.528 (4) and 1.5298 (17) Å, respectively. In (I), the molecules are linked by an elaborate system of N—H...O hydrogen bonds, which form adjacent R22(8) and R42(8) ring motifs to generate a ladder‐like construct. Adjacent ladders are further linked by N—H...O hydrogen bonds to build a three‐dimensional network. The hydrogen bonding in (II) is far simpler, consisting of helical chains of N—H...O‐linked molecules that follow the 21 screw of the b axis. It is the presence of an elaborate hydrogen‐bonding system in the crystal structure of (I) that leads to the different torsion angle for the orientation of the two adjacent carbonyl groups from that in (II). 相似文献
12.
Alexander S. Lyakhov Dmitry O. Ivashkevich Sergei V. Voitekhovich Pavel N. Gaponik 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):m563-m564
The title compound, [CuCl2(C5H11N5)], is the first structurally characterized molecular chelate complex involving an α‐aminoalkyltetrazole. There are two complex molecules in the asymmetric unit. The ligand molecules are bidentate. Both Cu atoms reveal rather distorted square‐planar coordinations. The complex molecules are linked together by van der Waals interactions only. 相似文献
13.
A series of dimethyl 6‐aryl‐2,2‐dimethyl‐2H‐chromene‐7,8‐dicarboxylates were synthesized, and the photochromic properties of this new family of dimethyl‐2H‐chromenes were studied under continuous irradiation. The presence of the methoxycarbonyl groups was shown to stabilize the colored forms. This stabilization depended on the solvent, and in two cases the formation of long‐lived opened forms was observed. Under irradiation with a mercury lamp, this family of 2H‐chromenes showed a strong resistance to photodegradation. 相似文献
14.
The Synthesis and Biological Evaluation of N‐Substituted 1H‐Benzimidazol‐2‐yl‐1H‐pyrazole‐3,5‐diamines
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The synthesis of 1H‐benzimidazol‐2‐yl‐1H‐pyrazole‐3,5‐diamines has been developed. Synthesized bisheteroaryls contain two privileged medicinal scaffolds, aminopyrazole and benzimidazole, with two diversity positions at N1 of benzimidazole and C3 of pyrazole, respectively. The three‐step synthesis includes the Mitsunobu N‐alkylation of benzimidazole and subsequent one‐pot formation of aminopyrazole involving substitution of methylthio groups with amine and hydrazine followed with final ring closure. Inhibitory activity toward cyclin‐dependent kinase 2/cyclin E and cytotoxicity against two cancer cell lines were evaluated for all novel pyrazoles. Two compounds showed modest cyclin‐dependent kinase inhibition activity and cytotoxicity against cancer cell lines K562 and MCF7. 相似文献
15.
16.
Ilia A. Guzei Frankline K. Keter Lara C. Spencer James Darkwa 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o481-o483
Five distinct strong hydrogen‐bonding interactions of four kinds (N—H...Cl, N—H...O, O—H...N, and O—H...Cl) connect molecules of the title compound, C9H18N3+·Cl−·H2O, in the crystal structure into corrugated sheets stacked along the a axis. The intermolecular interactions are efficiently described in terms of the first‐ through fifth‐level graph sets. A two‐dimensional constructor graph helps visualize the supramolecular assembly. 相似文献
17.
George S. Nyamato Stephen O. Ojwach Matthew P. Akerman 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(8):780-783
The title compound, [CoCl2(C15H12N2)2]·0.5CH2Cl2, was crystallized from a binary mixture of dichloromethane and hexane and a dimeric supramolecular structure was isolated. The CoII centre exhibits a distorted tetrahedral geometry, with two independent pyrazole‐based ligands occupying two coordination sites and two chloride ligands occupying the third and fourth coordination sites. The supramolecular structure is supported by complementary hydrogen bonding between the pyrazole NH group and the chloride ligand of an adjacent molecule. This hydrogen‐bonding motif yields a ten‐membered hydrogen‐bonded ring. Density functional theory (DFT) simulations at the PBE/6‐311G level of theory were used to probe the solid‐state structure. These simulations suggest that the chelate undergoes a degree of conformational distortion from the lowest‐energy geometry to allow for optimal hydrogen bonding in the solid state. 相似文献
18.
Yu‐Xi Sun Ran Zhang Qing‐Mai Jin Xi‐Jing Zhi Xiao‐Ming Lü 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o467-o469
The two title compounds, both with formula C18H16ClN3O, are structurally similar Schiff bases derived from the condensation of 4‐chlorobenzaldehyde or 2‐chlorobenzaldehyde with 4‐aminoantipyrine in methanol solution. As expected, both compounds adopt trans configurations about the central C=N bonds. In the crystal structure of the 4‐chloro analogue, molecules are linked through weak C—H⋯O hydrogen bonds, forming chains running along the a axis. In the crystal structure of the 2‐chloro analogue, molecules are linked through weak C—H⋯O and C—H⋯Cl hydrogen bonds, forming layers parallel to the ab plane. 相似文献
19.
Ewa D. Raczyńska Mariusz Makowski Jean‐François Gal Pierre‐Charles Maria 《Journal of mass spectrometry : JMS》2010,45(7):762-771
Although series of N1, N1‐dimethyl‐N2‐arylformamidines and of 1,1,3,3‐tetraalkyl‐2‐arylguanidines are structurally analogous and similar electron‐ionization mass spectral fragmentation may be expected, they display important differences in the favored routes of fragmentation and consequently in substituent effects on ion abundances. In the case of formamidines, the cyclization‐elimination process (initiated by nucleophilic attack of the N‐amino atom on the 2‐position of the phenyl ring) and formation of the cyclic benzimidazolium [M‐H]+ ions dominates, whereas the loss of the NR2 group is more favored for guanidines. In order to gain information on the most probable structures of the principal fragments, quantum‐chemical calculations were performed on a selected set. A good linear relation between log{I[M‐H]+I [M]+?} and σR+ constants of substituent at para position in the phenyl ring occurs solely for formamidines (r = 0.989). In the case of guanidines, this relation is not significant (r = 0.659). A good linear relation is found between log{I[M‐NMe2]+/I [M]+?} and σp+ constants (r = 0.993). Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
20.
Synthesis of New Heterocyclic Compounds Using 2‐(3,3‐dimethyl‐1H‐pyrroloisoquinolin‐2(3H)‐ylidene)malonaldehydes
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Arash Afghan Laia Roohi Mehdi M. Baradarani John A. Joule 《Journal of heterocyclic chemistry》2014,51(3):706-712
Isoquinolin‐5‐ylhydrazinium chloride 13 and 5‐bromoisoquinolin‐8‐ylhydrazinium chloride 14 were converted via Fischer syntheses with 3‐methylbutan‐2‐one into indolenines, 2,3,3‐trimethyl‐3H‐pyrrolo[2,3‐f]isoquinoline 15 and 5‐bromo‐2,3,3‐trimethyl‐3H‐pyrrolo[3,2‐h]isoquinoline 16 , respectively. Exposure of the indolenines to the Vilsmeier reagent produced diformyl compounds 17 and 18 , which reacted with arylhydrazines to give the corresponding pyrazoles 19a , 19b , 19c , 19d , 19e , 19f , 19g , 19h , 19i and 20a , 20b , 20c , 20d , 20e , 20f , 20g . Reaction of 17 with thiourea gave a pyrimidine‐2(1H)‐thione 23 or with hydroxylamine hydrochloride, an isoxazole 24 . 相似文献